Dear Charles,

First of all, I would recommend to change value_angle_esd from 0 to something like 1 or 2 degrees if you want it to be tight.

Next, make sure that your restraint is actually applied by inspecting the resulting .geo file and locating respective "dihedral" restraint.

Best regards,

Oleg Sobolev.

On Tue, Jun 16, 2015 at 6:28 AM, CPMAS Chen <cpmasmit@gmail.com> wrote:

Hi, All Phenix Users,

I am fitting 2-bromoethanol to the density map. I want to keep its gauche conformation, so I edited the cif for this ligand to restrain the torsion angle,

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
BRJ Var_01 BR1 CB CB1 OB1 -60.00 0.0 3

But, after refinement, this angle can be close to 90 or even 120. Even worse is that the fitting at such angles are not better than at -60/60 angle.

How could I fix/restrain the angle during refinement?

Thanks!

Charles

***************************************************
Charles Chen
Research Associate
University of Pittsburgh School of Medicine
Department of Anesthesiology
******************************************************

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